Information card for entry 7160157

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• Title of publication: Continuous flow synthesis of the antiviral drug tecovirimat and related sp³-rich scaffolds.
• Authors of publication: Bonner, Arlene; Baumann, Marcus
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 6.2827 ± 0.0001 Å
• b: 6.3367 ± 0.0001 Å
• c: 23.1722 ± 0.0003 Å
• α: 90°
• β: 94.567 ± 0.001°
• γ: 90°
• Cell volume: 919.59 ± 0.02 ų
• Cell temperature: 104.7 ± 0.14 K
• Ambient diffraction temperature: 104.7 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No